Understanding the structure-band gap relationship in SrZrS<sub>3</sub> at elevated temperatures: a detailed <i>NPT</i> MD study
Namrata Jaykhedkar, Roman Bystrický, Milan Sýkora, Tomáš Bučko
Abstract
Thermal effects on the structure and electronic band gap of the needle-like and distorted perovskite phases of SrZrS 3 were investigated over the temperature range 300–1200 K by means of ML-accelerated ab initio molecular dynamics in an NPT ensemble.
Topics & Concepts
Materials scienceBand gapPerovskite (structure)Electronic band structureMolecular dynamicsAtmospheric temperature rangeAb initioElectronic structureRange (aeronautics)ThermalCondensed matter physicsMolecular physicsThermodynamicsComputational chemistryCrystallographyPhysicsChemistryOptoelectronicsQuantum mechanicsComposite materialPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin Films2D Materials and Applications